iterations/neb0_image06_iter52_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 19:50:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.318 0.655 0.521- 76 1.59 43 1.61 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.35 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.194- 25 2.34 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.37
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.355 0.593 0.519- 11 1.61 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.142 0.602 0.768- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.97 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.743- 42 1.60 37 1.69
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.051 0.620 0.721- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.621 0.519- 51 0.97
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.754 0.657- 79 0.94
74 0.471 0.687 0.619- 80 1.51 11 1.77 42 1.79
75 0.796 0.680 0.717- 42 1.59
76 0.314 0.680 0.386- 11 1.59
77 0.538 0.683 0.867- 42 1.59
78 0.127 0.669 0.573- 11 1.61
79 0.430 0.791 0.666- 73 0.94
80 0.603 0.701 0.520- 74 1.51
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849138210 0.307645020 0.063361430
0.849814200 0.385188330 0.444055090
0.099098990 0.307474280 0.192284950
0.099146180 0.383577450 0.318256220
0.856389000 0.540518170 0.436960310
0.102574680 0.537523320 0.307187170
0.849950060 0.458939750 0.065771370
0.845339680 0.229724850 0.442021080
0.099736480 0.458637500 0.192028970
0.095182160 0.228986610 0.314044410
0.318463020 0.655469550 0.520831010
0.849424970 0.308001100 0.565402190
0.849586540 0.384192190 0.938410110
0.099386750 0.309011970 0.693617290
0.100110540 0.387450710 0.813218140
0.850579120 0.537807480 0.948087680
0.104128940 0.542294470 0.826025260
0.851008800 0.463775320 0.563364900
0.845339170 0.228971660 0.942448160
0.099839210 0.466514940 0.692023800
0.095540270 0.230011380 0.815110710
0.349117350 0.307649500 0.063397950
0.349093940 0.385607660 0.443688930
0.599092430 0.307759510 0.192324290
0.599888360 0.383850070 0.318742170
0.354640830 0.538001560 0.430107260
0.608111590 0.538880790 0.308985970
0.351619070 0.458425020 0.068603450
0.345230190 0.229617940 0.441832920
0.602044100 0.459462620 0.193958850
0.595337150 0.229287760 0.314139390
0.348893780 0.308122540 0.564920200
0.350004540 0.384322360 0.939204960
0.598994430 0.308385310 0.692991950
0.599425200 0.386292190 0.813081940
0.350165370 0.536311320 0.952170510
0.597488210 0.538934280 0.824984090
0.349593750 0.463984200 0.564012070
0.345506540 0.228949980 0.942594660
0.600431270 0.464386760 0.690646170
0.595324390 0.229676850 0.814880660
0.601831700 0.658773610 0.738860350
0.354539240 0.592948100 0.518748450
0.111240460 0.590157360 0.211595290
0.334634850 0.178093350 0.540617770
0.084272740 0.177150160 0.216137940
0.364456930 0.589188070 0.046508880
0.141650380 0.602235510 0.767953130
0.334409670 0.177286050 0.040930530
0.084626170 0.179192560 0.714378230
0.857715290 0.592372710 0.533177410
0.613677370 0.591331380 0.213216250
0.834376420 0.178263170 0.540941800
0.584630450 0.177530720 0.216032450
0.860879400 0.590293770 0.044125060
0.593592980 0.595585970 0.742756810
0.834522590 0.177307980 0.040775100
0.584525420 0.178675750 0.714688530
0.012205860 0.593190720 0.150379670
0.933405130 0.175246660 0.601315350
0.183086210 0.173841150 0.155811100
0.263872920 0.593680410 0.105514200
0.051176750 0.620273330 0.720640730
0.933322910 0.173964140 0.101107630
0.183924680 0.175744900 0.654334810
0.939729280 0.621200090 0.519454750
0.513661810 0.593746840 0.152419150
0.433588670 0.174862900 0.600955270
0.683431050 0.174188940 0.155709920
0.761978030 0.594048030 0.105043600
0.433237150 0.174034610 0.101259370
0.683673120 0.175453810 0.654449500
0.431443510 0.754162600 0.656630630
0.471201900 0.687030880 0.618700930
0.795691240 0.679587500 0.716753700
0.313522400 0.680251780 0.386485710
0.538469260 0.682779760 0.866780440
0.127199770 0.669413760 0.573176610
0.429698470 0.791149540 0.666403260
0.603161040 0.700571450 0.519702340
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84913821 0.30764502 0.06336143
0.84981420 0.38518833 0.44405509
0.09909899 0.30747428 0.19228495
0.09914618 0.38357745 0.31825622
0.85638900 0.54051817 0.43696031
0.10257468 0.53752332 0.30718717
0.84995006 0.45893975 0.06577137
0.84533968 0.22972485 0.44202108
0.09973648 0.45863750 0.19202897
0.09518216 0.22898661 0.31404441
0.31846302 0.65546955 0.52083101
0.84942497 0.30800110 0.56540219
0.84958654 0.38419219 0.93841011
0.09938675 0.30901197 0.69361729
0.10011054 0.38745071 0.81321814
0.85057912 0.53780748 0.94808768
0.10412894 0.54229447 0.82602526
0.85100880 0.46377532 0.56336490
0.84533917 0.22897166 0.94244816
0.09983921 0.46651494 0.69202380
0.09554027 0.23001138 0.81511071
0.34911735 0.30764950 0.06339795
0.34909394 0.38560766 0.44368893
0.59909243 0.30775951 0.19232429
0.59988836 0.38385007 0.31874217
0.35464083 0.53800156 0.43010726
0.60811159 0.53888079 0.30898597
0.35161907 0.45842502 0.06860345
0.34523019 0.22961794 0.44183292
0.60204410 0.45946262 0.19395885
0.59533715 0.22928776 0.31413939
0.34889378 0.30812254 0.56492020
0.35000454 0.38432236 0.93920496
0.59899443 0.30838531 0.69299195
0.59942520 0.38629219 0.81308194
0.35016537 0.53631132 0.95217051
0.59748821 0.53893428 0.82498409
0.34959375 0.46398420 0.56401207
0.34550654 0.22894998 0.94259466
0.60043127 0.46438676 0.69064617
0.59532439 0.22967685 0.81488066
0.60183170 0.65877361 0.73886035
0.35453924 0.59294810 0.51874845
0.11124046 0.59015736 0.21159529
0.33463485 0.17809335 0.54061777
0.08427274 0.17715016 0.21613794
0.36445693 0.58918807 0.04650888
0.14165038 0.60223551 0.76795313
0.33440967 0.17728605 0.04093053
0.08462617 0.17919256 0.71437823
0.85771529 0.59237271 0.53317741
0.61367737 0.59133138 0.21321625
0.83437642 0.17826317 0.54094180
0.58463045 0.17753072 0.21603245
0.86087940 0.59029377 0.04412506
0.59359298 0.59558597 0.74275681
0.83452259 0.17730798 0.04077510
0.58452542 0.17867575 0.71468853
0.01220586 0.59319072 0.15037967
0.93340513 0.17524666 0.60131535
0.18308621 0.17384115 0.15581110
0.26387292 0.59368041 0.10551420
0.05117675 0.62027333 0.72064073
0.93332291 0.17396414 0.10110763
0.18392468 0.17574490 0.65433481
0.93972928 0.62120009 0.51945475
0.51366181 0.59374684 0.15241915
0.43358867 0.17486290 0.60095527
0.68343105 0.17418894 0.15570992
0.76197803 0.59404803 0.10504360
0.43323715 0.17403461 0.10125937
0.68367312 0.17545381 0.65444950
0.43144351 0.75416260 0.65663063
0.47120190 0.68703088 0.61870093
0.79569124 0.67958750 0.71675370
0.31352240 0.68025178 0.38648571
0.53846926 0.68277976 0.86678044
0.12719977 0.66941376 0.57317661
0.42969847 0.79114954 0.66640326
0.60316104 0.70057145 0.51970234
position of ions in cartesian coordinates (Angst):
6.50703102 7.79147931 0.68666429
6.51221120 9.75535668 4.81234046
0.75940547 7.78715511 2.08384200
0.75976709 9.71455921 3.44902540
6.56259455 13.68927128 4.73545249
0.78604003 13.61342311 3.32906723
6.51325230 11.62319990 0.71278144
6.47792250 5.81805750 4.79029737
0.76429062 11.61554505 2.08106788
0.72939041 5.79936068 3.40338092
2.44041397 16.60055292 5.64438107
6.50922849 7.80049746 6.12741054
6.51046661 9.73012824 10.16979435
0.76161060 7.82609895 7.51691091
0.76715708 9.81265417 8.81305642
6.51807285 13.62061980 10.27467269
0.79795048 13.73425821 8.95185051
6.52136554 11.74566651 6.10533190
6.47791859 5.79898206 10.21355575
0.76507785 11.81505067 7.49964185
0.73213464 5.82531421 8.83356669
2.67532116 7.79159277 0.68706007
2.67514177 9.76597672 4.80837229
4.59090520 7.79437890 2.08426834
4.59700449 9.72146364 3.45429177
2.71764814 13.62553511 4.66118420
4.66001993 13.64780266 3.34856129
2.69449210 11.61016374 0.74347342
2.64553347 5.81534987 4.78825823
4.61352414 11.63644221 2.10198249
4.56212811 5.80698767 3.40441025
2.67360793 7.80357307 6.12218709
2.68211979 9.73342495 10.17840834
4.59015422 7.81022804 7.51013394
4.59345525 9.78331326 8.81158039
2.68335225 13.58272775 10.31891938
4.57861190 13.64915736 8.94056708
2.67897187 11.75095665 6.11234545
2.64765117 5.79843298 10.21514341
4.60116487 11.76115196 7.48471211
4.56203033 5.81684184 8.83107358
4.61189650 16.68423220 8.00722172
2.71686965 15.01712217 5.62181183
0.85244677 14.94644333 2.29311317
2.56434032 4.51042780 5.85881533
0.64579043 4.48654038 2.34234305
2.79286990 14.92189490 0.50402882
1.08548103 15.25233697 8.32250774
2.56261474 4.48998196 0.44357480
0.64849880 4.53826661 7.74190262
6.57275804 15.00254973 5.77818222
4.70267105 14.97617680 2.31067994
6.39390994 4.51472870 5.86232693
4.48008160 4.49617852 2.34119983
6.59700493 14.94989808 0.47819475
4.54876237 15.08392939 8.04944867
6.39503006 4.49053736 0.44189036
4.47927675 4.52517778 7.74526542
0.09353473 15.02326681 1.62970358
7.15277685 4.43833196 6.51661079
1.40300794 4.40273573 1.68856540
2.02208457 15.03566880 1.14348482
0.39217255 15.70916641 7.80977096
7.15214679 4.40585060 1.09572967
1.40943322 4.45095049 7.09119646
7.20123945 15.73263772 5.62946618
3.93624182 15.03735122 1.65180596
3.32263334 4.42861278 6.51270851
5.23720048 4.41154393 1.68746889
5.83911384 15.04497922 1.13838480
3.31993960 4.40763534 1.09737412
5.23905549 4.44357828 7.09243939
3.30619476 19.10007284 7.11607686
3.61086728 17.39988147 6.70502284
6.09746154 17.21136894 7.76764620
2.40255350 17.22819263 4.18844613
4.12634379 17.29221676 9.39352499
0.97474456 16.95370677 6.21166395
3.29282235 20.03681148 7.22198539
4.62208337 17.74281266 5.63214938
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2372
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2094073E+04 (-0.1161159E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -37597.44620657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29444437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01618983
eigenvalues EBANDS = -539.39900395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.07261490 eV
energy without entropy = 2094.08880473 energy(sigma->0) = 2094.07801151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2234465E+04 (-0.2146449E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -37597.44620657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29444437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00667846
eigenvalues EBANDS = -2773.88656415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.39207702 eV
energy without entropy = -140.39875547 energy(sigma->0) = -140.39430317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3220914E+03 (-0.3189238E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -37597.44620657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29444437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00332457
eigenvalues EBANDS = -3095.97456179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.48342855 eV
energy without entropy = -462.48675312 energy(sigma->0) = -462.48453674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1229860E+02 (-0.1223670E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -37597.44620657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29444437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351796
eigenvalues EBANDS = -3108.27335549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.78202885 eV
energy without entropy = -474.78554681 energy(sigma->0) = -474.78320151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4589868E+00 (-0.4585985E+00)
number of electron 325.9999976 magnetization
augmentation part 11.8138677 magnetization
Broyden mixing:
rms(total) = 0.42075E+01 rms(broyden)= 0.42034E+01
rms(prec ) = 0.43618E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -37597.44620657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29444437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00352602
eigenvalues EBANDS = -3108.73235039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24101569 eV
energy without entropy = -475.24454171 energy(sigma->0) = -475.24219103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2925942E+02 (-0.1256480E+02)
number of electron 325.9999977 magnetization
augmentation part 9.4803513 magnetization
Broyden mixing:
rms(total) = 0.24792E+01 rms(broyden)= 0.24783E+01
rms(prec ) = 0.25059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -37989.25246355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14370549
PAW double counting = 19880.46949338 -19210.99825693
entropy T*S EENTRO = 0.00398522
eigenvalues EBANDS = -2706.78214839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98159258 eV
energy without entropy = -445.98557780 energy(sigma->0) = -445.98292099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1612851E+00 (-0.1587404E+01)
number of electron 325.9999976 magnetization
augmentation part 8.9181844 magnetization
Broyden mixing:
rms(total) = 0.10496E+01 rms(broyden)= 0.10494E+01
rms(prec ) = 0.10746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
1.1983 1.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38057.49881577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00995627
PAW double counting = 28210.66623017 -27541.26290492
entropy T*S EENTRO = 0.00335450
eigenvalues EBANDS = -2644.49479008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14287763 eV
energy without entropy = -446.14623214 energy(sigma->0) = -446.14399580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5014299E+00 (-0.1867454E+00)
number of electron 325.9999977 magnetization
augmentation part 9.1448265 magnetization
Broyden mixing:
rms(total) = 0.44685E+00 rms(broyden)= 0.44680E+00
rms(prec ) = 0.46035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
1.0385 1.0385 2.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38071.72704271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90905425
PAW double counting = 31547.07976033 -30877.40566504
entropy T*S EENTRO = 0.00320655
eigenvalues EBANDS = -2631.93485333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64144775 eV
energy without entropy = -445.64465430 energy(sigma->0) = -445.64251660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5178466E-01 (-0.5225596E-01)
number of electron 325.9999978 magnetization
augmentation part 9.2012946 magnetization
Broyden mixing:
rms(total) = 0.85402E-01 rms(broyden)= 0.85363E-01
rms(prec ) = 0.90689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
2.5025 1.0919 1.0919 1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38118.86278488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07207168
PAW double counting = 34601.10195988 -33931.63986406
entropy T*S EENTRO = 0.00323256
eigenvalues EBANDS = -2588.69837046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58966309 eV
energy without entropy = -445.59289565 energy(sigma->0) = -445.59074061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8671709E-02 (-0.1296528E-01)
number of electron 325.9999977 magnetization
augmentation part 9.1559434 magnetization
Broyden mixing:
rms(total) = 0.51286E-01 rms(broyden)= 0.51246E-01
rms(prec ) = 0.54874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.4095 1.7639 0.9832 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38129.80811057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83008649
PAW double counting = 34979.86441869 -34310.36381145
entropy T*S EENTRO = 0.00322413
eigenvalues EBANDS = -2578.55823428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59833480 eV
energy without entropy = -445.60155893 energy(sigma->0) = -445.59940951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4321853E-02 (-0.2118713E-02)
number of electron 325.9999977 magnetization
augmentation part 9.1697338 magnetization
Broyden mixing:
rms(total) = 0.19642E-01 rms(broyden)= 0.19625E-01
rms(prec ) = 0.23151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
2.5428 1.9175 1.1065 0.9968 1.0422 1.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38128.88175914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70547997
PAW double counting = 34823.05324556 -34153.42480890
entropy T*S EENTRO = 0.00320960
eigenvalues EBANDS = -2579.49211594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60265665 eV
energy without entropy = -445.60586625 energy(sigma->0) = -445.60372652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2313916E-02 (-0.5508999E-03)
number of electron 325.9999977 magnetization
augmentation part 9.1724611 magnetization
Broyden mixing:
rms(total) = 0.11320E-01 rms(broyden)= 0.11315E-01
rms(prec ) = 0.14533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.7938 2.4581 0.9526 1.1115 1.1115 1.0454 1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38131.53872858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86942146
PAW double counting = 34818.12891614 -34148.50463276
entropy T*S EENTRO = 0.00320855
eigenvalues EBANDS = -2576.99724758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60497057 eV
energy without entropy = -445.60817912 energy(sigma->0) = -445.60604008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2560438E-02 (-0.3197901E-03)
number of electron 325.9999977 magnetization
augmentation part 9.1671260 magnetization
Broyden mixing:
rms(total) = 0.68097E-02 rms(broyden)= 0.68036E-02
rms(prec ) = 0.91274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
2.6868 2.3261 1.0414 1.0414 1.0812 1.0812 0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.41119517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96285537
PAW double counting = 34786.67863771 -34117.04589360
entropy T*S EENTRO = 0.00320406
eigenvalues EBANDS = -2575.22923158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60753101 eV
energy without entropy = -445.61073506 energy(sigma->0) = -445.60859902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7183143E-03 (-0.5177556E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1700578 magnetization
Broyden mixing:
rms(total) = 0.47580E-02 rms(broyden)= 0.47557E-02
rms(prec ) = 0.72767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.7770 2.2684 1.4776 1.0549 1.0549 1.1110 1.1110 0.9727 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.23844934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95328138
PAW double counting = 34783.37414978 -34113.74259619
entropy T*S EENTRO = 0.00320417
eigenvalues EBANDS = -2575.39193133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60824932 eV
energy without entropy = -445.61145349 energy(sigma->0) = -445.60931738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1908951E-02 (-0.5233479E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1700374 magnetization
Broyden mixing:
rms(total) = 0.32535E-02 rms(broyden)= 0.32508E-02
rms(prec ) = 0.51580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
3.3312 2.4371 2.2269 0.9965 0.9965 1.0526 1.0526 1.0908 0.8797 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.70115771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97995399
PAW double counting = 34775.81697590 -34106.19469798
entropy T*S EENTRO = 0.00320403
eigenvalues EBANDS = -2574.94852869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61015827 eV
energy without entropy = -445.61336230 energy(sigma->0) = -445.61122628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2421682E-02 (-0.4088911E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1705241 magnetization
Broyden mixing:
rms(total) = 0.31699E-02 rms(broyden)= 0.31688E-02
rms(prec ) = 0.38898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
3.8049 2.5361 2.4126 1.0064 1.0064 1.0423 1.0423 1.0329 1.0329 0.9598
0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.91106853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99034280
PAW double counting = 34765.72825964 -34096.10829071
entropy T*S EENTRO = 0.00320278
eigenvalues EBANDS = -2574.74911814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61257995 eV
energy without entropy = -445.61578273 energy(sigma->0) = -445.61364755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1067556E-02 (-0.3010241E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1715748 magnetization
Broyden mixing:
rms(total) = 0.19106E-02 rms(broyden)= 0.19086E-02
rms(prec ) = 0.23495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
4.0415 2.5681 2.4788 1.1017 1.1017 1.0936 1.0936 1.0585 0.9881 0.9881
0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.80969936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99012103
PAW double counting = 34770.57823037 -34100.95777915
entropy T*S EENTRO = 0.00320253
eigenvalues EBANDS = -2574.85181512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61364751 eV
energy without entropy = -445.61685004 energy(sigma->0) = -445.61471502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5814048E-03 (-0.1632346E-04)
number of electron 325.9999977 magnetization
augmentation part 9.1715324 magnetization
Broyden mixing:
rms(total) = 0.22653E-02 rms(broyden)= 0.22636E-02
rms(prec ) = 0.24907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5896
5.0036 2.7311 2.3008 1.8010 0.9868 0.9868 0.9999 0.9999 1.0703 1.0703
1.0532 0.8306 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.61499371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98821806
PAW double counting = 34779.14835363 -34109.52759064
entropy T*S EENTRO = 0.00320265
eigenvalues EBANDS = -2575.04551111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61422891 eV
energy without entropy = -445.61743156 energy(sigma->0) = -445.61529646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2638843E-03 (-0.4309922E-05)
number of electron 325.9999977 magnetization
augmentation part 9.1710727 magnetization
Broyden mixing:
rms(total) = 0.17779E-02 rms(broyden)= 0.17776E-02
rms(prec ) = 0.19242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
6.1822 2.9693 2.3621 2.3621 1.0409 1.0409 0.9061 0.9061 0.9922 0.9922
0.9302 0.9302 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.49772557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98717518
PAW double counting = 34781.49192371 -34111.87109688
entropy T*S EENTRO = 0.00320279
eigenvalues EBANDS = -2575.16206423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61449280 eV
energy without entropy = -445.61769559 energy(sigma->0) = -445.61556039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1375387E-03 (-0.5557178E-05)
number of electron 325.9999977 magnetization
augmentation part 9.1712666 magnetization
Broyden mixing:
rms(total) = 0.61101E-03 rms(broyden)= 0.60937E-03
rms(prec ) = 0.70500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
6.5540 3.0694 2.3676 2.3185 1.0358 1.0358 0.9834 0.9834 1.0310 1.0310
0.9536 0.9536 0.9524 0.9524 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.30987229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98309501
PAW double counting = 34782.76411427 -34113.14154858
entropy T*S EENTRO = 0.00320301
eigenvalues EBANDS = -2575.34771395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61463034 eV
energy without entropy = -445.61783334 energy(sigma->0) = -445.61569800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4556310E-04 (-0.8905816E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1710499 magnetization
Broyden mixing:
rms(total) = 0.41013E-03 rms(broyden)= 0.40989E-03
rms(prec ) = 0.49201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6521
6.7476 3.0737 2.4742 2.2432 1.0638 1.0638 1.2498 1.2498 0.9850 0.9850
0.9543 0.9543 0.8932 0.8932 0.8009 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.25328391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98356967
PAW double counting = 34782.38801206 -34112.76596518
entropy T*S EENTRO = 0.00320302
eigenvalues EBANDS = -2575.40430375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61467590 eV
energy without entropy = -445.61787892 energy(sigma->0) = -445.61574357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4360804E-04 (-0.3922888E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1709619 magnetization
Broyden mixing:
rms(total) = 0.30269E-03 rms(broyden)= 0.30256E-03
rms(prec ) = 0.36610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6851
7.2647 3.1202 2.4198 2.4198 1.6636 1.0247 1.0247 0.9952 0.9952 1.0552
1.0552 1.1016 1.1016 0.9014 0.9014 0.8517 0.7513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.17578303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98352317
PAW double counting = 34781.28772198 -34111.66550956
entropy T*S EENTRO = 0.00320297
eigenvalues EBANDS = -2575.48196724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61471951 eV
energy without entropy = -445.61792248 energy(sigma->0) = -445.61578717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3391740E-04 (-0.1995179E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1709506 magnetization
Broyden mixing:
rms(total) = 0.21459E-03 rms(broyden)= 0.21453E-03
rms(prec ) = 0.25699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
7.4947 3.4610 2.4975 2.3356 2.3356 1.0558 1.0558 1.1721 1.1721 0.9959
0.9959 0.9096 0.9096 1.0378 1.0378 0.8813 0.8813 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.08842747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98289705
PAW double counting = 34779.86680743 -34110.24465404
entropy T*S EENTRO = 0.00320294
eigenvalues EBANDS = -2575.56867153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61475342 eV
energy without entropy = -445.61795636 energy(sigma->0) = -445.61582107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2275104E-04 (-0.2520363E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1710031 magnetization
Broyden mixing:
rms(total) = 0.16000E-03 rms(broyden)= 0.15987E-03
rms(prec ) = 0.18044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
7.7200 3.7823 2.8784 2.2965 2.2965 1.0335 1.0335 1.1707 1.1707 0.9996
0.9996 1.1257 1.1257 0.8918 0.8918 0.9421 0.9421 0.8093 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38133.00214601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98191439
PAW double counting = 34779.13924489 -34109.51722299
entropy T*S EENTRO = 0.00320292
eigenvalues EBANDS = -2575.65386157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61477618 eV
energy without entropy = -445.61797909 energy(sigma->0) = -445.61584382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.9062060E-05 (-0.1467385E-06)
number of electron 325.9999977 magnetization
augmentation part 9.1710031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23420.55221799
-Hartree energ DENC = -38132.97228720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98224401
PAW double counting = 34779.40684816 -34109.78484551
entropy T*S EENTRO = 0.00320291
eigenvalues EBANDS = -2575.68403981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61478524 eV
energy without entropy = -445.61798814 energy(sigma->0) = -445.61585287
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.2969 2 -89.3330 3 -89.2943 4 -89.3106 5 -89.6506
6 -89.6060 7 -89.2077 8 -89.6509 9 -89.2096 10 -89.6455
11 -91.5854 12 -89.2569 13 -89.3100 14 -89.2754 15 -89.3796
16 -89.5716 17 -89.5798 18 -89.3362 19 -89.6415 20 -89.3668
21 -89.6531 22 -89.2910 23 -89.3554 24 -89.2976 25 -89.3116
26 -89.8211 27 -89.5962 28 -89.1726 29 -89.6548 30 -89.2088
31 -89.6449 32 -89.2652 33 -89.3148 34 -89.2681 35 -89.3640
36 -89.4958 37 -89.8134 38 -89.3744 39 -89.6392 40 -89.3895
41 -89.6509 42 -91.3691 43 -76.9965 44 -76.4967 45 -76.4655
46 -76.4670 47 -76.4202 48 -76.4277 49 -76.4665 50 -76.4699
51 -76.4959 52 -76.4748 53 -76.4580 54 -76.4657 55 -76.4715
56 -76.8611 57 -76.4687 58 -76.4612 59 -39.6995 60 -39.7796
61 -39.8098 62 -39.6787 63 -40.4165 64 -39.8098 65 -39.7830
66 -40.6053 67 -39.6372 68 -39.7887 69 -39.8085 70 -39.6895
71 -39.8093 72 -39.7772 73 -39.5815 74 -71.1414 75 -81.4711
76 -81.4938 77 -81.2841 78 -81.9809 79 -79.1243 80 -81.8375
E-fermi : -0.0669 XC(G=0): -5.5279 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3084 2.00000
2 -25.9833 2.00000
3 -25.7517 2.00000
4 -25.5362 2.00000
5 -25.2989 2.00000
6 -23.5793 2.00000
7 -21.2689 2.00000
8 -21.2001 2.00000
9 -21.1570 2.00000
10 -21.0674 2.00000
11 -20.8879 2.00000
12 -20.7892 2.00000
13 -20.6980 2.00000
14 -20.6873 2.00000
15 -20.6711 2.00000
16 -20.6695 2.00000
17 -20.6676 2.00000
18 -20.6659 2.00000
19 -20.6636 2.00000
20 -20.2321 2.00000
21 -20.1714 2.00000
22 -20.1281 2.00000
23 -16.6142 2.00000
24 -11.8762 2.00000
25 -11.2677 2.00000
26 -11.0745 2.00000
27 -10.8095 2.00000
28 -10.7628 2.00000
29 -10.6040 2.00000
30 -10.3793 2.00000
31 -10.3059 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.128 26.692 0.002 0.001 0.000 0.003 0.001 0.000
26.692 37.250 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.991
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29631.46865-35078.42929 28867.44722 88.32636 -37.65299 -37.61292
Hartree 34030.96094-28774.44762 32876.35387 27.80438 -2.61203 15.47310
E(xc) -1328.74990 -1329.80618 -1327.46011 0.27600 -0.06485 -0.15957
Local -67921.61332 59583.67235-65968.27373 -111.14479 29.96936 4.44846
n-local 904.57305 904.04614 906.45924 0.38612 -2.21501 -1.23686
augment -25.11218 -19.45151 -23.65409 -0.64347 0.94858 2.84637
Kinetic 4564.28934 4551.18303 4503.33315 -5.49121 11.49728 15.36595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3732311 -18.6764231 -21.2377945 -0.4866144 -0.1296526 -0.8754605
in kB 0.2843115 -14.2268997 -16.1780427 -0.3706820 -0.0987638 -0.6668883
external PRESSURE = -10.0402103 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50703 7.79148 0.68666 0.002267 0.011111 -0.008859
6.51221 9.75536 4.81234 -0.009666 -0.001087 0.011336
0.75941 7.78716 2.08384 0.003952 0.004900 0.015982
0.75977 9.71456 3.44903 -0.001399 -0.001171 0.011895
6.56259 13.68927 4.73545 0.003273 -0.045520 -0.016378
0.78604 13.61342 3.32907 -0.010298 -0.040294 0.004666
6.51325 11.62320 0.71278 0.001524 0.022616 -0.052363
6.47792 5.81806 4.79030 0.002065 0.011472 -0.002962
0.76429 11.61555 2.08107 -0.023310 -0.014614 -0.015176
0.72939 5.79936 3.40338 0.003912 0.015741 0.008744
2.44041 16.60055 5.64438 0.018784 -0.038223 0.132931
6.50923 7.80050 6.12741 0.005273 -0.001501 -0.008337
6.51047 9.73013 10.16979 0.014612 0.009335 -0.002620
0.76161 7.82610 7.51691 0.005859 0.007722 0.013423
0.76716 9.81265 8.81306 -0.004210 -0.001943 -0.036154
6.51807 13.62062 10.27467 0.046091 0.027775 -0.025686
0.79795 13.73426 8.95185 0.007342 -0.142219 0.095724
6.52137 11.74567 6.10533 0.000915 -0.020179 -0.010144
6.47792 5.79898 10.21356 0.004256 0.012447 -0.004885
0.76508 11.81505 7.49964 -0.006104 -0.032408 0.045861
0.73213 5.82531 8.83357 0.003595 0.025411 -0.002296
2.67532 7.79159 0.68706 0.001956 -0.006668 -0.009100
2.67514 9.76598 4.80837 0.013790 -0.041748 0.001085
4.59091 7.79438 2.08427 0.000164 0.015675 0.025456
4.59700 9.72146 3.45429 0.006634 0.013677 0.000866
2.71765 13.62554 4.66118 -0.022607 0.071652 0.030858
4.66002 13.64780 3.34856 -0.002278 -0.042882 0.039828
2.69449 11.61016 0.74347 0.020035 -0.030986 0.013144
2.64553 5.81535 4.78826 -0.001235 0.025713 -0.000812
4.61352 11.63644 2.10198 0.041512 -0.021185 -0.025374
4.56213 5.80699 3.40441 -0.000126 0.012558 0.006195
2.67361 7.80357 6.12219 -0.002920 -0.005171 -0.013753
2.68212 9.73342 10.17841 -0.011778 -0.012781 -0.001516
4.59015 7.81023 7.51013 -0.004668 -0.000489 0.005127
4.59346 9.78331 8.81158 0.004095 -0.002912 -0.010139
2.68335 13.58273 10.31892 0.078199 0.001059 0.023585
4.57861 13.64916 8.94057 0.062363 0.139843 -0.082671
2.67897 11.75096 6.11235 -0.007109 -0.082411 0.004494
2.64765 5.79843 10.21514 -0.001474 0.011716 -0.002726
4.60116 11.76115 7.48471 0.000310 -0.009229 0.038787
4.56203 5.81684 8.83107 0.001362 0.012171 0.005365
4.61190 16.68423 8.00722 0.054767 0.115608 0.089700
2.71687 15.01712 5.62181 -0.204101 0.181893 -0.141934
0.85245 14.94644 2.29311 0.000834 -0.015216 0.036094
2.56434 4.51043 5.85882 -0.008179 0.016545 -0.002333
0.64579 4.48654 2.34234 -0.006703 0.011616 0.005929
2.79287 14.92189 0.50403 0.035571 -0.009061 0.025357
1.08548 15.25234 8.32251 -0.134132 -0.047787 -0.189795
2.56261 4.48998 0.44357 -0.006499 0.005090 -0.004426
0.64850 4.53827 7.74190 -0.006653 0.011091 0.006813
6.57276 15.00255 5.77818 -0.007631 -0.062606 0.012898
4.70267 14.97618 2.31068 0.012496 -0.018083 0.018385
6.39391 4.51473 5.86233 -0.006014 0.003108 -0.004479
4.48008 4.49618 2.34120 -0.007397 0.004491 0.005627
6.59700 14.94990 0.47819 -0.002029 0.011152 -0.005084
4.54876 15.08393 8.04945 -0.041582 -0.157559 0.060973
6.39503 4.49054 0.44189 -0.007956 0.005023 -0.005694
4.47928 4.52518 7.74527 -0.006815 0.004153 0.006820
0.09353 15.02327 1.62970 -0.025756 0.022812 -0.003528
7.15278 4.43833 6.51661 0.011164 -0.000659 0.007677
1.40301 4.40274 1.68857 0.010814 0.001823 -0.005484
2.02208 15.03567 1.14348 -0.018430 0.017337 0.018424
0.39217 15.70917 7.80977 -0.048796 -0.016241 0.113630
7.15215 4.40585 1.09573 0.010548 0.000791 0.006342
1.40943 4.45095 7.09120 0.010478 0.003965 -0.004303
7.20124 15.73264 5.62947 -0.094298 0.072376 -0.084987
3.93624 15.03735 1.65181 -0.018336 0.018407 -0.012792
3.32263 4.42861 6.51271 0.011702 0.006982 0.006544
5.23720 4.41154 1.68747 0.011111 0.000081 -0.007572
5.83911 15.04498 1.13838 -0.021117 0.012268 0.012075
3.31994 4.40764 1.09737 0.011266 0.000215 0.007688
5.23906 4.44358 7.09244 0.012881 -0.001215 -0.006459
3.30619 19.10007 7.11608 -0.007801 -0.640043 -0.115960
3.61087 17.39988 6.70502 0.623404 0.039698 -0.629691
6.09746 17.21137 7.76765 -0.068822 -0.089349 0.047989
2.40255 17.22819 4.18845 0.224616 0.037585 0.062207
4.12634 17.29222 9.39352 -0.151873 0.036921 -0.154963
0.97474 16.95371 6.21166 0.032809 -0.091842 0.011802
3.29282 20.03681 7.22199 -0.068461 0.813236 0.143799
4.62208 17.74281 5.63215 -0.350043 -0.161581 0.469309
-----------------------------------------------------------------------------------
total drift: 0.021549 0.023299 0.023429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6147852379 eV
energy without entropy= -445.6179881437 energy(sigma->0) = -445.61585287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.707
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.923 0.155 1.783
6 0.707 0.932 0.151 1.790
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.916 0.147 1.770
11 0.628 0.947 0.481 2.056
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.920 0.060 1.702
16 0.709 0.926 0.149 1.784
17 0.706 0.925 0.158 1.789
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.918 0.055 1.697
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.926 0.057 1.706
25 0.722 0.934 0.062 1.718
26 0.709 0.914 0.148 1.771
27 0.708 0.929 0.151 1.788
28 0.723 0.950 0.061 1.734
29 0.706 0.914 0.147 1.768
30 0.723 0.943 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.708 0.939 0.151 1.798
37 0.707 0.907 0.148 1.762
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.626 0.948 0.484 2.058
43 1.239 2.964 0.006 4.209
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.934 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.937 0.010 4.193
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.157
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.008 0.001 0.152
74 1.007 2.018 0.016 3.040
75 1.474 3.751 0.006 5.230
76 1.476 3.747 0.006 5.229
77 1.476 3.746 0.006 5.228
78 1.473 3.754 0.005 5.233
79 1.471 3.755 0.008 5.235
80 1.496 3.621 0.008 5.125
--------------------------------------------------
tot 61.82 110.42 4.98 177.22
total amount of memory used by VASP MPI-rank0 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 714.347
User time (sec): 712.740
System time (sec): 1.608
Elapsed time (sec): 714.405
Maximum memory used (kb): 1573764.
Average memory used (kb): N/A
Minor page faults: 163835
Major page faults: 0
Voluntary context switches: 7362